General Information of the Compound
| Compound ID |
CP0510264
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| Compound Name |
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidobutanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-[[(6R,9R,12S,15S)-15-[(2R)-2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-9-[3-(diaminomethylideneamino)propyl]-12-(2-methylpropyl)-3,7,10,13-tetraoxo-2,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-trien-6-yl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C61H83ClN16O14
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| Molecular Weight |
1299.886
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| Canonical SMILES |
CC[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1cccnc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]1CCC(=O)Nc2ccc(C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCNC(N)=N)NC1=O)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](C)C(N)=O)cc2
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| InChI |
InChI=1S/C61H83ClN16O14/c1-6-40(69-34(5)79)52(84)74-44(27-35-13-17-38(62)18-14-35)56(88)75-45(29-37-10-7-23-66-31-37)57(89)76-46(30-50(81)82)58(90)72-42-21-22-49(80)70-39-19-15-36(16-20-39)28-47(60(92)78-25-9-12-48(78)59(91)68-33(4)51(63)83)77-55(87)43(26-32(2)3)73-53(85)41(71-54(42)86)11-8-24-67-61(64)65/h7,10,13-20,23,31-33,40-48H,6,8-9,11-12,21-22,24-30H2,1-5H3,(H2,63,83)(H,68,91)(H,69,79)(H,70,80)(H,71,86)(H,72,90)(H,73,85)(H,74,84)(H,75,88)(H,76,89)(H,77,87)(H,81,82)(H4,64,65,67)/t33-,40-,41+,42+,43-,44-,45-,46-,47-,48+/m0/s1
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| InChIKey |
TVSDPVWVGLIHAP-NTXBJTMNSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound